3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
6.1773 0.0338 -1.3964 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.8034 1.6909 0.6456 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5240 2.4819 2.3749 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2349 -2.7594 1.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 -1.3201 2.2448 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2954 0.8257 0.5834 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5663 1.1267 -0.6645 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2438 1.7807 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5068 1.9704 0.2355 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5140 -0.3991 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6300 2.0980 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7198 1.5736 -1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 -1.1275 -1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 -1.0641 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6015 0.6349 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1509 -2.5207 -1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7312 -2.4572 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 -0.4991 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1926 1.5962 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4167 -3.1855 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6325 -0.6719 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5035 1.4235 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2234 0.2894 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 -1.5210 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4391 2.7766 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6785 1.2229 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0445 2.9166 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8470 2.6619 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6703 1.1431 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5656 1.2843 -2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 0.0866 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9904 -0.6284 -2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0340 -0.5330 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9060 -3.0879 -2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9387 -2.9754 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6762 2.4899 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3787 -4.2702 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2085 -1.5450 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9447 2.1830 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8319 -3.4413 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 11 2 0 0 0 0
4 24 1 0 0 0 0
4 40 1 0 0 0 0
5 24 2 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-iodo-2-[[(3S,5S)-5-methyl-2-oxo-5-phenyloxolan-3-yl]amino]benzoic acid
4.2 InChl
InChI=1S/C18H16INO4/c1-18(11-5-3-2-4-6-11)10-15(17(23)24-18)20-14-8-7-12(19)9-13(14)16(21)22/h2-9,15,20H,10H2,1H3,(H,21,22)/t15-,18-/m0/s1
4.3 InChlKey
BUPYJCMKAHHTOT-YJBOKZPZSA-N
4.4 Canonical SMILES
C[C@]1(C[C@@H](C(=O)O1)NC2=C(C=C(C=C2)I)C(=O)O)C3=CC=CC=C3
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
